3-Cyclohexylpropyl isobutyrate

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  • Identifiers

    CAS number
    94021-78-0

    Molecular formula
    C13H24O2

    SMILES
    CC(C)C(=O)OCCCC1CCCCC1

  • Odor profile

    Fragrance
    Fruity 86.05%
    Green 67.65%
    Sweet 44.01%
    Pineapple 40.5%
    Apple 39.44%
    Tropical 35.76%
    Peach 33.27%
    Waxy 33.04%
    Fresh 31.75%
    Oily 30.16%

     

    Flavor
    Fruity 81.14%
    Green 61.98%
    Waxy 47.59%
    Tropical 46.1%
    Apple 38.75%
    Floral 37.27%
    Fruit 37.1%
    Rose 33.69%
    Sweet 33.58%
    Pineapple 33.2%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    8.24 (weak base)

    Molecular weight
    212.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    272°C

    Flash point

    • 115.53 ˚C est.

  • Synonyms

    • 3-Cyclohexylpropyl isobutyrate
    • X3UA42TGL4
    • 94021-78-0
    • EINECS 301-469-7
    • 3-cyclohexylpropyl 2-methylpropanoate
    • UNII-X3UA42TGL4
    • DTXSID00240247
    • DTXCID00162738
    • ZRPKJDKIHVQROS-UHFFFAOYSA-N
    • NS00039898
    • 301-469-7

  • Applications

    3-Cyclohexylpropyl isobutyrate (CAS 94021-78-0) is used as a fragrance-related ingredient and solvent in perfumery and cosmetics, where it can act as a vehicle for aroma compounds and, in some formulations, as a potential fixative. It is also evaluated as a solvent or processing aid in household products and cleaners, contributing to fragrance delivery and formulation stability. In industrial manufacturing, it may serve as an intermediate or solvent in chemical syntheses. In polymers and coatings, it can function as a plasticizer or processing solvent suitable for vinyl resins and inks. It can also be employed in adhesives formulations as a solvent or plasticizing component, helping improve flow, flexibility, and cure characteristics, with use depending on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3207.46
    methanol 3111.81
    isopropanol 3068.01
    water 0.09
    ethyl acetate 6623.4
    n-propanol 2657.29
    acetone 6557.75
    n-butanol 2591.97
    acetonitrile 4933.75
    DMF 3709.41
    toluene 1953.99
    isobutanol 2143.71
    1,4-dioxane 4517.48
    methyl acetate 3896.39
    THF 5553.92
    2-butanone 5268.95
    n-pentanol 1666.66
    sec-butanol 2590.2
    n-hexane 610.76
    ethylene glycol 144.93
    NMP 2238.75
    cyclohexane 745.06
    DMSO 3514.95
    n-butyl acetate 4546.33
    n-octanol 799.68
    chloroform 8982.98
    n-propyl acetate 3987.36
    acetic acid 1873.69
    dichloromethane 8950.74
    cyclohexanone 5498.89
    propylene glycol 369.0
    isopropyl acetate 4208.51
    DMAc 2465.71
    2-ethoxyethanol 2200.51
    isopentanol 2693.72
    n-heptane 208.68
    ethyl formate 2561.55
    1,2-dichloroethane 6335.08
    n-hexanol 1654.8
    2-methoxyethanol 3245.62
    isobutyl acetate 2194.8
    tetrachloromethane 1449.2
    n-pentyl acetate 2363.64
    transcutol 8691.13
    n-heptanol 776.42
    ethylbenzene 1036.14
    MIBK 2727.9
    2-propoxyethanol 2618.61
    tert-butanol 3681.16
    MTBE 5584.66
    2-butoxyethanol 1579.87
    propionic acid 1747.56
    o-xylene 1107.58
    formic acid 369.42
    diethyl ether 5492.04
    m-xylene 1248.56
    p-xylene 1311.39
    chlorobenzene 2866.14
    dimethyl carbonate 835.07
    n-octane 97.91
    formamide 829.02
    cyclopentanone 4843.95
    2-pentanone 4735.43
    anisole 1860.45
    cyclopentyl methyl ether 3434.86
    gamma-butyrolactone 4726.9
    1-methoxy-2-propanol 2691.7
    pyridine 3946.9
    3-pentanone 3004.36
    furfural 3533.11
    n-dodecane 62.52
    diethylene glycol 1102.65
    diisopropyl ether 1566.37
    tert-amyl alcohol 2953.52
    acetylacetone 4070.28
    n-hexadecane 78.4
    acetophenone 1661.66
    methyl propionate 3115.13
    isopentyl acetate 3684.55
    trichloroethylene 9600.06
    n-nonanol 663.85
    cyclohexanol 2374.4
    benzyl alcohol 1192.95
    2-ethylhexanol 1160.81
    isooctanol 757.83
    dipropyl ether 1915.59
    1,2-dichlorobenzene 2545.05
    ethyl lactate 809.54
    propylene carbonate 2667.34
    n-methylformamide 2049.4
    2-pentanol 2215.7
    n-pentane 410.23
    1-propoxy-2-propanol 2442.06
    1-methoxy-2-propyl acetate 3095.98
    2-(2-methoxypropoxy) propanol 1275.91
    mesitylene 803.81
    ε-caprolactone 4353.51
    p-cymene 552.35
    epichlorohydrin 6063.05
    1,1,1-trichloroethane 6197.1
    2-aminoethanol 608.6
    morpholine-4-carbaldehyde 2862.19
    sulfolane 4149.33
    2,2,4-trimethylpentane 217.46
    2-methyltetrahydrofuran 5173.69
    n-hexyl acetate 2542.14
    isooctane 200.96
    2-(2-butoxyethoxy)ethanol 1992.67
    sec-butyl acetate 2798.97
    tert-butyl acetate 3624.28
    decalin 341.48
    glycerin 430.99
    diglyme 3838.31
    acrylic acid 1085.71
    isopropyl myristate 775.43
    n-butyric acid 3815.49
    acetyl acetate 2833.11
    di(2-ethylhexyl) phthalate 563.7
    ethyl propionate 2988.28
    nitromethane 4188.35
    1,2-diethoxyethane 4398.95
    benzonitrile 2291.67
    trioctyl phosphate 427.54
    1-bromopropane 4155.49
    gamma-valerolactone 5687.27
    n-decanol 435.24
    triethyl phosphate 681.94
    4-methyl-2-pentanol 1229.8
    propionitrile 3631.65
    vinylene carbonate 2252.73
    1,1,2-trichlorotrifluoroethane 2691.57
    DMS 1559.75
    cumene 641.77
    2-octanol 689.22
    2-hexanone 2976.08
    octyl acetate 926.96
    limonene 885.91
    1,2-dimethoxyethane 4196.25
    ethyl orthosilicate 716.81
    tributyl phosphate 647.72
    diacetone alcohol 2475.39
    N,N-dimethylaniline 1046.4
    acrylonitrile 3332.24
    aniline 1904.4
    1,3-propanediol 1320.06
    bromobenzene 3364.06
    dibromomethane 6230.49
    1,1,2,2-tetrachloroethane 7787.0
    2-methyl-cyclohexyl acetate 1381.77
    tetrabutyl urea 708.55
    diisobutyl methanol 716.16
    2-phenylethanol 1150.81
    styrene 1418.58
    dioctyl adipate 1006.05
    dimethyl sulfate 1107.37
    ethyl butyrate 2527.47
    methyl lactate 827.59
    butyl lactate 1304.22
    diethyl carbonate 1336.25
    propanediol butyl ether 1233.79
    triethyl orthoformate 1408.72
    p-tert-butyltoluene 528.74
    methyl 4-tert-butylbenzoate 1179.98
    morpholine 5369.31
    tert-butylamine 2394.34
    n-dodecanol 310.87
    dimethoxymethane 2752.79
    ethylene carbonate 2207.38
    cyrene 831.16
    2-ethoxyethyl acetate 2764.83
    2-ethylhexyl acetate 2688.73
    1,2,4-trichlorobenzene 2601.87
    4-methylpyridine 4319.62
    dibutyl ether 1948.46
    2,6-dimethyl-4-heptanol 716.16
    DEF 4034.83
    dimethyl isosorbide 2042.7
    tetrachloroethylene 4527.66
    eugenol 1053.0
    triacetin 1679.3
    span 80 1100.33
    1,4-butanediol 513.17
    1,1-dichloroethane 7394.34
    2-methyl-1-pentanol 1679.13
    methyl formate 1410.69
    2-methyl-1-butanol 2281.25
    n-decane 130.72
    butyronitrile 4223.38
    3,7-dimethyl-1-octanol 954.73
    1-chlorooctane 770.17
    1-chlorotetradecane 231.98
    n-nonane 133.56
    undecane 85.95
    tert-butylcyclohexane 313.31
    cyclooctane 223.0
    cyclopentanol 2073.19
    tetrahydropyran 5833.1
    tert-amyl methyl ether 3075.51
    2,5,8-trioxanonane 2027.49
    1-hexene 2088.36
    2-isopropoxyethanol 1810.2
    2,2,2-trifluoroethanol 540.36
    methyl butyrate 4215.57

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction